propan-2-yl N-{[(3S,4S)-3-hydroxy-1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl}carbamate

• ChemBase编号: 838153
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: N1(C[C@H]([C@H](CNC(=O)OC(C)C)CC1)O)Cc1ccncc1
• Canonical SMILES: CC(OC(=O)NC[C@@H]1CCN(C[C@H]1O)Cc1ccncc1)C
• InChI: InChI=1S/C16H25N3O3/c1-12(2)22-16(21)18-9-14-5-8-19(11-15(14)20)10-13-3-6-17-7-4-13/h3-4,6-7,12,14-15,20H,5,8-11H2,1-2H3,(H,18,21)/t14-,15+/m0/s1
• InChIKey: BUWCUKVYSLMLSG-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl N-{[(3S,4S)-3-hydroxy-1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl}carbamate
• IUPAC传统名: isopropyl N-{[(3S,4S)-3-hydroxy-1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl}carbamate
• 别名: isopropyl {[(3S*,4S*)-3-hydroxy-1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl}carbamate

理论计算性质

JChem

• Acid pKa: 14.460212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9871262
• LogD (pH = 7.4): -0.2154597
• Log P: 0.54692256
• 摩尔折射率: 84.1411 cm^3
• 极化性: 33.01203 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.48
• LOG S: 0.46
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6